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MMsINC code: MMs01852002

Type: Ionized
Formula: C₁₄H₁₉N₂O₃S-

SMILES:

S(CCC(NC(=O)N(Cc1ccccc1)C)C(=O)[O-])C

InChI:

InChI=1/C14H20N2O3S/c1-16(10-11-6-4-3-5-7-11)14(19)15-12(13(17)18)8-9-20-2/h3-7,12H,8-10H2,1-2H3,(H,15,19)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5749 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -2.71618	SlogP: 0.966	Reactive groups: 0

Topological Properties
Globularity: 0.116999	Sterimol/B1: 2.21283	Sterimol/B2: 2.7215	Sterimol/B3: 4.27489
Sterimol/B4: 9.37299	Sterimol/L: 13.8125

Surface and Volume Properties
Accessible surface: 522.326	Positive charged surface: 298.638	Negative charged surface: 223.688	Volume: 286.375
Hydrophobic surface: 363.013	Hydrophilic surface: 159.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01852001
IBS-ZINC02401370